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 Title: PROGRESS MADE TOWARDS CONTEXT-FREE MOLECULAR STRUCTURE DETERMINATION FROM ISOTOPOLOGUE ROTATIONAL SPECTROSCOPY Author(s): Yeh, Lia Contributor(s): Patterson, David ; Yan, Jieyu ; Satterthwaite, Lincoln ; Finestone, Dylan Subject(s): Structure determination Abstract: Recent algorithms\footnote{N.A. Seifert et. al., Journal of Molecular Spectroscopy 312, 13 (2015). }\footnote{L. Yeh, L. Satterthwaite, and D. Patterson, The Journal of Chemical Physics 150, 204122 (2019)} have demonstrated \textit{context-free} assignment of rotational constants---needing no knowledge of the chemical species other than the rotational spectrum. Efforts to date to subsequently determine molecular structure require further information including assignment of singly-substituted isotopologues\footnote{J. Yan and D. Patterson. Submitted to the 75th International Symposium on Molecular Spectroscopy (2020). }\footnote{K. Mayer et. al., Proceedings of the 74th International Symposium on Molecular Spectroscopy (2019).}, mass spectroscopy$^d$, and data mining$^d$\footnote{M. Muckle, A. Mikhonin, D. McDaniel, and/or J. Neill, Proceedings of the 74th International Symposium on Molecular Spectroscopy (2019).}. We investigate two methodologies to resolve sign ambiguities of Kraitchman’s substitution coordinates. The first methodology requires candidate rotational constants of doubly-substituted isotopologues. Given many such candidates, we have worked out how to determine 1) which candidates for singly- and doubly-substituted isotopologues are most probable, and 2) doubly-substituted atoms’ relative position octant. This is realizable given resolution of doubly-substituted species in natural abundance, which is 10-100x order of magnitude above our instrument's present signal to noise.\\ \indent The second methodology requires precision measurement of the electric dipole moments and magnetic g-factors of both the parent and singly-substituted isotopologues. The magnetic g-factor is measured via application of a large magnetic field to our microwave spectrometer, as done by Flygare et. al. (1969). For a 6 carbon molecule, this could be realized given the ability to resolve a $\approx 10^{-5}$ percent difference between magnetic g-factors of the parent and singly-substituted isotopolog species, as well as resolve the electric dipole moment to 4 or 5 significant figures. Improving the capabilities of microwave spectrometers to within these thresholds would therefore enable context-free molecular structure determination. Issue Date: 24-Jun-20 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/107586 Date Available in IDEALS: 2020-06-26
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